1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 456129
• 分子式: C15H21N5OS2
• 平均质量: 351.49014
• 单一同位素质量: 351.11875232
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C15H21N5OS2/c1-10-17-18-15(23-10)22-9-5-8-16-14(21)13-11-6-3-4-7-12(11)20(2)19-13/h3-9H2,1-2H3,(H,16,21)
• InChIKey: QMPCWFOYZNNEPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.316251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0460954
• LogD (pH = 7.4): 2.0461009
• Log P: 2.046101
• 摩尔折射率: 107.0859 cm^3
• 极化性: 35.161907 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.37
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6